tert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate

C35H47ClN6O4 — CID 145136128

IUPACtert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc3nncc(-c4ccc(Cl)c(N5CCC(NC(=O)OC(C)(C)C)CC5)c4)c3c2)CC1
InChIInChI=1S/C35H47ClN6O4/c1-34(2,3)45-32(43)38-25-11-15-41(16-12-25)22-23-7-10-30-27(19-23)28(21-37-40-30)24-8-9-29(36)31(20-24)42-17-13-26(14-18-42)39-33(44)46-35(4,5)6/h7-10,19-21,25-26H,11-18,22H2,1-6H3,(H,38,43)(H,39,44)
InChIKeyXQTBAFFFTZARCN-UHFFFAOYSA-N
MW651.25 g/mol
LogP6.93
Rot. Bonds6

About tert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate (PubChem CID 145136128) has the molecular formula C35H47ClN6O4 and a molecular weight of 651.25 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate
PubChem CID145136128
Molecular FormulaC35H47ClN6O4
Molecular Weight651.25 g/mol
Exact Mass650.33
IUPAC Nametert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc3nncc(-c4ccc(Cl)c(N5CCC(NC(=O)OC(C)(C)C)CC5)c4)c3c2)CC1
InChIInChI=1S/C35H47ClN6O4/c1-34(2,3)45-32(43)38-25-11-15-41(16-12-25)22-23-7-10-30-27(19-23)28(21-37-40-30)24-8-9-29(36)31(20-24)42-17-13-26(14-18-42)39-33(44)46-35(4,5)6/h7-10,19-21,25-26H,11-18,22H2,1-6H3,(H,38,43)(H,39,44)
InChIKeyXQTBAFFFTZARCN-UHFFFAOYSA-N
XLogP6.93
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.25
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate
CID 58080855
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[1-[(2-bromo-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 71632186
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
tert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate
CID 122495293
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate (CID 145136128) is tert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccc3nncc(-c4ccc(Cl)c(N5CCC(NC(=O)OC(C)(C)C)CC5)c4)c3c2)CC1.
What is the InChIKey of tert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate?
The InChIKey is XQTBAFFFTZARCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47ClN6O4/c1-34(2,3)45-32(43)38-25-11-15-41(16-12-25)22-23-7-10-30-27(19-23)28(21-37-40-30)24-8-9-29(36)31(20-24)42-17-13-26(14-18-42)39-33(44)46-35(4,5)6/h7-10,19-21,25-26H,11-18,22H2,1-6H3,(H,38,43)(H,39,44).
What are the key properties of tert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate has a molecular weight of 651.25 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-chloro-5-[6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]cinnolin-4-yl]phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 145136128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).